About 1-[4-[5-[4-amino-3-(2-chloro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
1-[4-[5-[4-amino-3-(2-chloro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166631370) has the molecular formula C24H30ClN7O2
and a molecular weight of 484.00 g/mol. Its IUPAC name is 1-[4-[5-[4-amino-3-(2-chloro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[4-[5-[4-amino-3-(2-chloro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one |
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| PubChem CID | 166631370 |
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| Molecular Formula | C24H30ClN7O2 |
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| Molecular Weight | 484.00 g/mol |
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| Exact Mass | 483.21 |
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| IUPAC Name | 1-[4-[5-[4-amino-3-(2-chloro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one |
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| SMILES | C=CC(=O)N1CCN(CCCCCn2nc(-c3cc(OC)ccc3Cl)c3c(N)ncnc32)CC1 |
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| InChI | InChI=1S/C24H30ClN7O2/c1-3-20(33)31-13-11-30(12-14-31)9-5-4-6-10-32-24-21(23(26)27-16-28-24)22(29-32)18-15-17(34-2)7-8-19(18)25/h3,7-8,15-16H,1,4-6,9-14H2,2H3,(H2,26,27,28) |
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| InChIKey | BEVLXXFNNRJOIL-UHFFFAOYSA-N |
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| XLogP | 3.24 |
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| TPSA | 102.40 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 484.00 |
| LogP ≤ 5 | 3.24 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 1-[4-[5-[4-amino-3-(2-chloro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[5-[4-amino-3-(2-chloro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[5-[4-amino-3-(2-chloro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one (CID 166631370) is 1-[4-[5-[4-amino-3-(2-chloro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[5-[4-amino-3-(2-chloro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[5-[4-amino-3-(2-chloro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(CCCCCn2nc(-c3cc(OC)ccc3Cl)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[5-[4-amino-3-(2-chloro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is BEVLXXFNNRJOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN7O2/c1-3-20(33)31-13-11-30(12-14-31)9-5-4-6-10-32-24-21(23(26)27-16-28-24)22(29-32)18-15-17(34-2)7-8-19(18)25/h3,7-8,15-16H,1,4-6,9-14H2,2H3,(H2,26,27,28).
What are the key properties of 1-[4-[5-[4-amino-3-(2-chloro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[5-[4-amino-3-(2-chloro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 484.00 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-amino-3-(2-chloro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166631370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).